I am trying to run a QM/MM MD calculation on an enzyme substrate system using AMBER after successful completion of MD production run in an Isobaric-Isothermal (NPT) ensemble without errors.

I am using the .rst file from the MD production run to perform a 100ps equilibration (to relax the system) with QM/MM using SCC-DFTB Hamiltonian but it keeps giving the below error:

QMMM SCC-DFTB: !!!! ============= WARNING ============= !!!!

QMMM SCC-DFTB: Convergence could not be achieved in this step.

QMMM SCC-DFTB: The calculation will continue, but energies and forces for this step will not be accurate.

Can anyone help me with useful hints to solve this problem?

Thanks!

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